C₆₀ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR.

ABSTRACT: A supramolecular complex, formed by encapsulation of C₆₀ fullerene in a molecular container built from two resorcin[4]arene rims zipped together by peptidic arms hydrogen bonded into a cylindrical β-sheet, was studied by X-ray crystallography, solid-state and solution NMR, EPR spectroscopy and differential scanning calorimetry (DSC). The crystal structure, determined at 100 K, reveals that the complex occupies 422 site symmetry, which is compatible with the molecular symmetry of the container but not of the fullerene molecule, which has only 222 symmetry. The additional crystallographic symmetry leads to a complicated but discrete disorder, which could be resolved and modelled using advanced features of the existing refinement software. Solid-state NMR measurements at 184-333 K

SUBMITTER: Gilski M 

PROVIDER: S-EPMC7586347 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature